Compound Detail
CHEMBL3758292
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3758292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRZTZWCPHAJWJQ-JYFHCDHNSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.03
ALogP
5
HBA
4
HBD
124.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.7
Ki 2 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | EC50 | 10.7 | 10.7 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 10.68 | 10.68 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 10.09 | 10.09 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | EC50 | = | 0.01995 | nM | 10.7 | Agonist activity at delta-opioid receptor in mouse vas deferens | 26656913 |
| Delta-type opioid receptor | Ki | = | 0.021 | nM | 10.68 | Binding affinity at delta opioid receptor (unknown origin) | 26656913 |
| Delta-type opioid receptor | EC50 | = | 0.08128 | nM | 10.09 | Agonist activity at human delta-opioid receptor expressed in CHO cells by [35S]G... | 26656913 |
| Mu-type opioid receptor | Ki | = | 0.5 | nM | 9.3 | Binding affinity at mu opioid receptor (unknown origin) | 26656913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Delta-type opioid receptor | 3 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine